2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-chlorophenyl)acetamide

C17H24ClN2O+ — CID 11940542

IUPAC2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-chlorophenyl)acetamide
SMILESO=C(C[NH+]1CC[C@H]2CCCC[C@@H]2C1)Nc1ccccc1Cl
InChIInChI=1S/C17H23ClN2O/c18-15-7-3-4-8-16(15)19-17(21)12-20-10-9-13-5-1-2-6-14(13)11-20/h3-4,7-8,13-14H,1-2,5-6,9-12H2,(H,19,21)/p+1/t13-,14-/m1/s1
InChIKeyAEMDDSOGSBGFGB-ZIAGYGMSSA-O
MW307.84 g/mol
LogP2.37
Rot. Bonds3

About 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-chlorophenyl)acetamide

2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-chlorophenyl)acetamide (PubChem CID 11940542) has the molecular formula C17H24ClN2O+ and a molecular weight of 307.84 g/mol. Its IUPAC name is 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-chlorophenyl)acetamide
PubChem CID11940542
Molecular FormulaC17H24ClN2O+
Molecular Weight307.84 g/mol
Exact Mass307.16
IUPAC Name2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-chlorophenyl)acetamide
SMILESO=C(C[NH+]1CC[C@H]2CCCC[C@@H]2C1)Nc1ccccc1Cl
InChIInChI=1S/C17H23ClN2O/c18-15-7-3-4-8-16(15)19-17(21)12-20-10-9-13-5-1-2-6-14(13)11-20/h3-4,7-8,13-14H,1-2,5-6,9-12H2,(H,19,21)/p+1/t13-,14-/m1/s1
InChIKeyAEMDDSOGSBGFGB-ZIAGYGMSSA-O
XLogP2.37
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.84
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-chlorophenyl)acetamide with MolForge

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Related Compounds

2-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-N-(3-chloro-2-methylphenyl)acetamide
CID 11935823
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-methoxyphenyl)acetamide
CID 11920704
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-chloro-5-methylsulfonylphenyl)acetamide
CID 11920500
ethyl 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]benzoate
CID 11940744
2-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-chlorophenyl)acetamide
CID 8800160
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2,5-difluorophenyl)acetamide
CID 11940857
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2,6-diethylphenyl)acetamide
CID 11940612
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 11940218
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 11920791
dimethyl 2-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]benzene-1,4-dicarboxylate
CID 11940620
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(4-cyanophenyl)acetamide
CID 11940750
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 11940212

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-chlorophenyl)acetamide?
The IUPAC name of 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-chlorophenyl)acetamide (CID 11940542) is 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-chlorophenyl)acetamide.
What is the SMILES notation for 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-chlorophenyl)acetamide?
The canonical SMILES for 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-chlorophenyl)acetamide is O=C(C[NH+]1CC[C@H]2CCCC[C@@H]2C1)Nc1ccccc1Cl.
What is the InChIKey of 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-chlorophenyl)acetamide?
The InChIKey is AEMDDSOGSBGFGB-ZIAGYGMSSA-O. The full InChI is InChI=1S/C17H23ClN2O/c18-15-7-3-4-8-16(15)19-17(21)12-20-10-9-13-5-1-2-6-14(13)11-20/h3-4,7-8,13-14H,1-2,5-6,9-12H2,(H,19,21)/p+1/t13-,14-/m1/s1.
What are the key properties of 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-chlorophenyl)acetamide?
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-chlorophenyl)acetamide has a molecular weight of 307.84 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 11940542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).